| PUBCHEM ID |
86278255
|
| UNII |
604D60A94G
|
| Preferred Term |
ORIENTICIN C
|
| CAS |
112848-47-2
|
| INCHIKEY |
YIFROCWHIYVMGP-HDBBWTQMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@H](C(N[C@H]([C@@H](c(cc1)ccc1Oc(cc([C@H](C(N[C@H](c(cc1)cc(-c(c([C@@H](C(O)=O)NC([C@H]([C@@H]2O[C@@H](C[C@]3(C)N)O[C@@H](C)[C@@H]3O)N3)=O)cc(O)c4)c4O)c1O)C3=O)=O)NC([C@H](CC(N)=O)N1)=O)cc3Oc4ccc2cc4)c3O[C@@H]([C@@H]([C@H]2O)O[C@@H](C[C@]3(C)N)O[C
|
| Total Surface Area |
1060,5
|
| Relative PSA |
0,41616
|
| TPSA |
574,97
|
| cLogS |
-8,741
|
| MW |
1523,56
|
| cLogP |
-9,8476
|
| H-Acceptors |
36
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
1,7574
|
| DrugScore |
0,23698031755825
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0614
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2933
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5155
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6007
|
| Carcinogenicity (Three-class) |
Non-required
|
